FMO DATABASE

FMODB ID: R97L8

Calculation Name: 2XCC-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2XCC

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9I325

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1106732.264169
FMO2-HF: Nuclear repulsion	1054639.136541
FMO2-HF: Total energy	-52093.127629
FMO2-MP2: Total energy	-52242.420587

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.499	-1.399	0.468	-1.041	-3.527	0

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	27	MET	0	0.006	-0.007	3.505	-2.957	-1.329	0.012	-0.509	-1.132	0.001
4	A	28	LEU	0	-0.003	0.003	3.373	-0.692	0.010	0.025	-0.176	-0.551	-0.001
5	A	29	ARG	1	0.951	0.985	4.336	1.005	1.434	-0.001	-0.056	-0.372	0.000
6	A	30	GLY	0	-0.011	-0.010	6.035	0.270	0.270	0.000	0.000	0.000	0.000
7	A	31	LEU	0	-0.022	0.006	7.675	0.147	0.147	0.000	0.000	0.000	0.000
8	A	32	SER	0	0.044	0.017	10.435	0.002	0.002	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.852	-0.941	13.322	-0.332	-0.332	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.894	-0.930	15.233	-0.267	-0.267	0.000	0.000	0.000	0.000
11	A	35	THR	0	-0.040	-0.017	11.523	0.004	0.004	0.000	0.000	0.000	0.000
12	A	36	LEU	0	0.003	-0.014	8.755	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.799	-0.868	12.104	-0.320	-0.320	0.000	0.000	0.000	0.000
14	A	38	GLN	0	-0.079	-0.049	15.458	0.018	0.018	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.008	0.004	8.117	0.004	0.004	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.026	0.006	12.756	0.022	0.022	0.000	0.000	0.000	0.000
17	A	41	ALA	0	-0.007	0.012	14.214	0.030	0.030	0.000	0.000	0.000	0.000
18	A	42	LEU	0	0.004	0.009	13.253	0.032	0.032	0.000	0.000	0.000	0.000
19	A	43	GLY	0	0.055	0.013	14.404	0.026	0.026	0.000	0.000	0.000	0.000
20	A	44	PHE	0	-0.048	-0.029	15.135	0.039	0.039	0.000	0.000	0.000	0.000
21	A	45	ASN	0	-0.016	-0.027	18.455	0.032	0.032	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.011	0.001	16.286	0.032	0.032	0.000	0.000	0.000	0.000
23	A	47	TYR	0	-0.045	-0.015	18.533	0.017	0.017	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.012	-0.005	19.923	0.031	0.031	0.000	0.000	0.000	0.000
25	A	49	ALA	0	-0.076	-0.030	22.066	0.013	0.013	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.006	-0.005	22.798	0.012	0.012	0.000	0.000	0.000	0.000
27	A	51	LYN	0	-0.065	-0.028	16.970	0.005	0.005	0.000	0.000	0.000	0.000
28	A	52	TRP	0	0.041	0.013	17.542	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	53	ASP	-1	-0.790	-0.885	14.784	-0.182	-0.182	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.902	-0.951	13.440	-0.190	-0.190	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.023	0.001	12.484	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	56	GLN	0	0.005	0.004	12.169	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	57	LYS	1	0.825	0.906	8.997	0.055	0.055	0.000	0.000	0.000	0.000
34	A	58	ILE	0	-0.002	0.016	8.273	-0.220	-0.220	0.000	0.000	0.000	0.000
35	A	59	PHE	0	0.057	0.018	8.992	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	60	GLN	0	0.021	0.017	6.584	0.074	0.074	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.024	-0.020	4.792	-0.315	-0.196	-0.001	-0.010	-0.108	0.000
38	A	62	LEU	0	0.026	0.021	5.693	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	63	CYS	0	-0.073	-0.039	8.096	0.039	0.039	0.000	0.000	0.000	0.000
40	A	64	MET	0	-0.114	-0.054	2.723	-0.971	0.033	0.431	-0.253	-1.182	0.000
41	A	65	LEU	0	-0.089	-0.052	3.762	-0.327	-0.109	0.002	-0.037	-0.182	0.000
42	A	66	ASP	-1	-0.839	-0.913	6.375	-0.383	-0.383	0.000	0.000	0.000	0.000
43	A	67	HIS	0	-0.073	-0.030	7.872	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.005	-0.013	11.346	0.071	0.071	0.000	0.000	0.000	0.000
45	A	69	ASP	-1	-0.688	-0.809	13.940	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	70	ALA	0	0.035	0.027	15.277	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.787	0.849	16.488	0.332	0.332	0.000	0.000	0.000	0.000
48	A	72	TYR	0	-0.001	-0.020	11.348	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	73	PHE	0	0.037	0.010	11.521	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.050	-0.022	15.468	0.026	0.026	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.019	0.013	16.254	0.022	0.022	0.000	0.000	0.000	0.000
52	A	76	LEU	0	-0.027	-0.019	11.183	0.029	0.029	0.000	0.000	0.000	0.000
53	A	77	GLY	0	0.010	-0.007	14.594	0.029	0.029	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.048	0.040	17.910	0.021	0.021	0.000	0.000	0.000	0.000
55	A	79	CYS	0	-0.074	-0.027	16.040	0.019	0.019	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.912	0.950	11.388	0.333	0.333	0.000	0.000	0.000	0.000
57	A	81	GLN	0	0.016	0.007	18.484	0.012	0.012	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.030	-0.019	21.745	0.017	0.017	0.000	0.000	0.000	0.000
59	A	83	LEU	0	-0.044	-0.015	17.414	0.011	0.011	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.003	0.013	21.663	0.013	0.013	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.069	-0.031	17.473	0.008	0.008	0.000	0.000	0.000	0.000
62	A	86	TYR	0	0.002	-0.022	20.321	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.840	-0.921	20.912	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	88	GLN	0	-0.007	-0.014	14.727	0.000	0.000	0.000	0.000	0.000	0.000
65	A	89	ALA	0	-0.013	-0.010	17.148	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.008	0.018	19.222	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	91	GLN	0	-0.005	-0.005	15.286	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.035	-0.012	15.345	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	93	TYR	0	-0.002	-0.023	16.436	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.032	-0.023	19.791	0.006	0.006	0.000	0.000	0.000	0.000
71	A	95	TYR	0	-0.056	-0.028	13.637	0.016	0.016	0.000	0.000	0.000	0.000
72	A	96	GLY	0	0.035	-0.003	17.799	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	97	ALA	0	-0.024	-0.024	18.709	0.005	0.005	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.058	-0.023	18.916	0.014	0.014	0.000	0.000	0.000	0.000
75	A	99	MET	0	-0.072	-0.032	15.721	0.011	0.011	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.850	-0.928	19.769	-0.185	-0.185	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.034	-0.012	22.633	0.006	0.006	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.029	-0.017	25.807	0.020	0.020	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.766	-0.824	22.824	-0.163	-0.163	0.000	0.000	0.000	0.000
80	A	104	PRO	0	0.033	0.016	25.925	0.001	0.001	0.000	0.000	0.000	0.000
81	A	105	ARG	1	0.806	0.846	24.080	0.179	0.179	0.000	0.000	0.000	0.000
82	A	106	PHE	0	-0.006	0.018	19.069	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	107	PRO	0	0.007	0.015	24.128	0.005	0.005	0.000	0.000	0.000	0.000
84	A	108	PHE	0	0.020	-0.002	27.246	0.007	0.007	0.000	0.000	0.000	0.000
85	A	109	HIS	1	0.861	0.906	24.112	0.149	0.149	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.035	0.023	24.335	0.002	0.002	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.017	0.022	25.410	0.007	0.007	0.000	0.000	0.000	0.000
88	A	112	GLU	-1	-0.822	-0.886	27.553	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	113	CYS	0	-0.091	-0.036	24.106	0.001	0.001	0.000	0.000	0.000	0.000
90	A	114	HIS	0	0.058	0.022	26.493	0.008	0.008	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.017	-0.007	28.742	0.007	0.007	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.078	-0.017	28.215	0.007	0.007	0.000	0.000	0.000	0.000
93	A	117	LEU	0	-0.031	-0.017	24.953	0.004	0.004	0.000	0.000	0.000	0.000
94	A	118	GLY	0	-0.048	-0.003	29.300	0.006	0.006	0.000	0.000	0.000	0.000
95	A	119	ASP	-1	-0.890	-0.946	30.477	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	120	LEU	0	-0.025	-0.045	32.553	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.808	-0.901	34.851	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	122	GLY	0	0.027	0.016	30.657	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	123	ALA	0	-0.019	-0.026	31.138	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.902	-0.930	32.191	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	125	SER	0	0.031	-0.002	31.984	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	126	GLY	0	0.009	0.022	30.210	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	127	PHE	0	0.057	0.012	30.840	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	128	TYR	0	-0.007	0.005	33.401	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	SER	0	-0.034	-0.043	30.780	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	ALA	0	-0.023	0.014	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.944	0.970	31.739	0.065	0.065	0.000	0.000	0.000	0.000
108	A	132	ALA	0	-0.047	-0.018	34.915	0.001	0.001	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.014	0.007	28.748	0.001	0.001	0.000	0.000	0.000	0.000
110	A	134	ALA	0	-0.023	-0.031	32.355	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.012	0.002	33.374	0.001	0.001	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.047	-0.008	34.835	0.003	0.003	0.000	0.000	0.000	0.000
113	A	137	GLN	0	-0.072	-0.054	29.933	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	138	PRO	0	0.058	0.035	34.497	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.042	-0.018	31.131	0.001	0.001	0.000	0.000	0.000	0.000
116	A	140	HIS	0	-0.013	-0.014	27.532	0.002	0.002	0.000	0.000	0.000	0.000
117	A	141	GLU	-1	-0.774	-0.891	32.991	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	142	ALA	0	-0.077	-0.046	35.171	0.004	0.004	0.000	0.000	0.000	0.000
119	A	143	LEU	0	-0.065	-0.032	29.496	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.038	0.022	33.922	0.001	0.001	0.000	0.000	0.000	0.000
121	A	145	ALA	0	0.007	0.001	35.999	0.003	0.003	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.910	0.947	33.501	0.076	0.076	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.047	0.023	33.519	0.001	0.001	0.000	0.000	0.000	0.000
124	A	148	GLY	0	-0.021	-0.018	35.173	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	ALA	0	0.005	0.001	38.842	0.002	0.002	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.063	-0.008	33.805	0.003	0.003	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.038	-0.016	36.733	0.002	0.002	0.000	0.000	0.000	0.000
128	A	152	GLU	-1	-0.959	-0.987	38.249	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.016	0.022	39.129	0.003	0.003	0.000	0.000	0.000	0.000
130	A	154	VAL	0	-0.022	-0.019	35.664	0.002	0.002	0.000	0.000	0.000	0.000
131	A	155	THR	0	0.023	0.014	39.041	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	ALA	0	-0.052	-0.040	41.907	0.002	0.002	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.779	0.930	38.777	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)